N-[4-(3-methylbutanoylamino)phenyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

Systemtic Name: N-[4-(3-methylbutanoylamino)phenyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Openeye Name: N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide CAS Name: N-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide IUPAC Name: N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Traditional Name: N-[4-(isovalerylamino)phenyl]-4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

InChI

InChI=1S/C21H23N3O3S/c1-13(2)11-20(26)22-15-4-6-16(7-5-15)23-21(27)14-3-8-18-17(12-14)24-19(25)9-10-28-18/h3-8,12-13H,9-11H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)